[gmx-developers] Tool to estimate the error for SPME

[Rossen Apostolov]

  Hi Florian,

On 08/25/2010 05:20 PM, Florian Dommert wrote:
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> Hello,
>
>   finally I have prepared a tool g_pme_error that allows to estimate the
> error of SPME and tunes ewald_rtol to minimize the error. It is MPI
> enabled and contains a claim for citing the corresponding reference
> where the error estimate is described.
>
> Are you interested to put this into the master branch of gmx ?
>
Yes, definitely. I suppose it's mostly a standalone tool? You can submit 
a patch against the release-4-5-patches branch.

Rossen
> /Flo
>
> - -- 
> Florian Dommert
> Dipl.-Phys.
>
> Institute for Computational Physics
>
> University Stuttgart
>
> Pfaffenwaldring 27
> 70569 Stuttgart
>
> Phone: +49(0)711/685-6-3613
> Fax:   +49-(0)711/685-6-3658
>
> EMail: dommert at icp.uni-stuttgart.de
> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
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